3-[4-(3-Chlorophenyl)piperazin-1-yl]propan-1-amine , CAS No.20529-20-8

CAS: 20529-20-8 Cat. No.: C1055677 PubChem CID: 3506759

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCN)C2=CC(=CC=C2)Cl
• IUPAC Name: 3-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-amine
• InChIKey: ZPNZUPSDZRZGKY-UHFFFAOYSA-N
• INCHI: 1S/C13H20ClN3/c14-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-15/h1,3-4,11H,2,5-10,15H2
• Isomeric SMILES: C1CN(CCN1CCCN)C2=CC(=CC=C2)Cl
• Alternate CAS: 20529-20-8
• PubChem CID: 3506759

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Chlorobenzenes Aryl chlorides Trialkylamines Azacyclic compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Amine - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 253.770 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 253.135 Da
• Monoisotopic Mass: 253.135 Da
• Topological Polar Surface Area: 32.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1